5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2,2-dimethylthiomorpholin-3-one

• ChemBase ID: 721927
• Molecular Formular: C19H25FN2O2S
• Molecular Mass: 364.4774032
• Monoisotopic Mass: 364.16207727
• SMILES: N1C(C(=O)N2CCC(Cc3c(F)cccc3)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN2O2S/c1-19(2)18(24)21-16(12-25-19)17(23)22-9-7-13(8-10-22)11-14-5-3-4-6-15(14)20/h3-6,13,16H,7-12H2,1-2H3,(H,21,24)
• InChIKey: GCXBFFJCURZBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2,2-dimethylthiomorpholin-3-one
• IUPAC Traditional name: 5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-2,2-dimethylthiomorpholin-3-one
• Synonyms: 5-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-2,2-dimethyl-3-thiomorpholinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.813061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5660892
• LogD (pH = 7.4): 2.5659425
• Log P: 2.566091
• Molar Refractivity: 98.3327 cm^3
• Polarizability: 37.89901 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -3.86
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3